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NCID-ZINC01595549

 MMsINC code: MMs02249828
Type: Ionized
Formula: C11H8NO4-
SMILES:   O(C(=O)C)c1cccc(CC#N)c1C(=O)[O-]
InChI:   InChI=1/C11H9NO4/c1-7(13)16-9-4-2-3-8(5-6-12)10(9)11(14)15/h2-4H,5H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.188 g/mol  logS: -2.38065  SlogP: 0.041454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667464  Sterimol/B1: 3.22711  Sterimol/B2: 3.37113  Sterimol/B3: 3.89989
  Sterimol/B4: 5.45535  Sterimol/L: 12.5762 
 
 Surface and Volume Properties
  Accessible surface: 404.463  Positive charged surface: 198.364  Negative charged surface: 206.099  Volume: 196.5
  Hydrophobic surface: 231.08  Hydrophilic surface: 173.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02249827
NCID-ZINC01595549